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PUBCHEM-ZINC06563776

 MMsINC code: MMs03797807
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccc(cc1NC(=S)NC(=O)c1cc(OCC(C)C)ccc1)C(O)=O
InChI:   InChI=1/C19H19ClN2O4S/c1-11(2)10-26-14-5-3-4-12(8-14)17(23)22-19(27)21-16-9-13(18(24)25)6-7-15(16)20/h3-9,11H,10H2,1-2H3,(H,24,25)(H2,21,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -6.30318  SlogP: 4.1998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223509  Sterimol/B1: 2.16124  Sterimol/B2: 3.24079  Sterimol/B3: 4.59396
  Sterimol/B4: 6.64329  Sterimol/L: 20.6474 
 
 Surface and Volume Properties
  Accessible surface: 674.915  Positive charged surface: 362.193  Negative charged surface: 312.723  Volume: 358.75
  Hydrophobic surface: 434.422  Hydrophilic surface: 240.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03797808
PUBCHEM-ZINC06563776